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CHEMDIV-ZINC01447741

 MMsINC code: MMs00865976
Type: Neutral
Formula: C25H26N4O2
SMILES:   O1CCCC1CNc1ncnc2n(cc(c12)-c1ccccc1)-c1ccc(OCC)cc1
InChI:   InChI=1/C25H26N4O2/c1-2-30-20-12-10-19(11-13-20)29-16-22(18-7-4-3-5-8-18)23-24(27-17-28-25(23)29)26-15-21-9-6-14-31-21/h3-5,7-8,10-13,16-17,21H,2,6,9,14-15H2,1H3,(H,26,27,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.509 g/mol  logS: -7.13928  SlogP: 5.0771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296348  Sterimol/B1: 3.32625  Sterimol/B2: 3.61567  Sterimol/B3: 4.87702
  Sterimol/B4: 6.88857  Sterimol/L: 21.2927 
 
 Surface and Volume Properties
  Accessible surface: 718.163  Positive charged surface: 502.631  Negative charged surface: 210.609  Volume: 410.75
  Hydrophobic surface: 613.393  Hydrophilic surface: 104.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.